Cj. Fall et al., Work-function anisotropy in noble metals: Contributions from d states and effects of the surface atomic structure, PHYS REV B, 61(12), 2000, pp. 8489-8495
The work functions of high-density Cu and Au surfaces are studied by ab ini
tio calculations. We determine the work-function dependence on the crystall
ographic orientation of the surface and extract the separate contributions
from the s and d states. The face-dependent contributions to the surface di
poles from the d states are shown to follow a trend different from that of
the s states, which is predicted by Smoluchowski's smoothing argument. The
influences on the work function of surface relaxations in Cu and of surface
reconstruction for Au(110) are also considered. These effects are explaine
d in terms of surface effective charges at relaxed surfaces and by a micros
copic model of the charge rearrangement at the reconstructed surface.